3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C28H26N8O — CID 177247888

About 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247888) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177247888
• Molecular Formula: C28H26N8O
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.22
• IUPAC Name: 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1nc(C)n2CC1(C#N)CC1
• InChI: InChI=1S/C28H26N8O/c1-17-9-20(5-4-8-29)10-18(2)22(17)37-24-21-23(36(19(3)32-21)16-26(14-30)6-7-26)33-25(34-24)35-28-11-27(12-28,13-28)15-31/h4-5,9-10H,6-7,11-13,16H2,1-3H3,(H,33,34,35)/b5-4+
• InChIKey: BTSRRIZEKQSQAK-SNAWJCMRSA-N
• XLogP: 5.24
• TPSA: 136.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247888) is 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1nc(C)n2CC1(C#N)CC1.

What is the InChIKey of 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is BTSRRIZEKQSQAK-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H26N8O/c1-17-9-20(5-4-8-29)10-18(2)22(17)37-24-21-23(36(19(3)32-21)16-26(14-30)6-7-26)33-25(34-24)35-28-11-27(12-28,13-28)15-31/h4-5,9-10H,6-7,11-13,16H2,1-3H3,(H,33,34,35)/b5-4+.

What are the key properties of 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 490.57 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[9-[(1-cyanocyclopropyl)methyl]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methylpurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).